7309
  -OEChem-10091910563D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.7417   -2.0370    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.8065    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    0.0169   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.3142   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.5669    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.4146   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.7276   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -1.3497    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.0257   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.7599   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -2.0514    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -1.3636   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    1.1693    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    2.8826   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    2.7158    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    2.5591   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.7555    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    1.2480    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -0.4441    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.0637   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.5093   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.6133   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    1.8020   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    0.1381   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    1.6526   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -3.1338    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -1.9217   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    1.8289    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    1.7032    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.2942    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -2.9867    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7309

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 -0.15
12 -0.15
2 0.14
23 0.15
26 0.15
27 0.15
3 -0.14
31 0.45
7 -0.15
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 13 hydrophobe
4 2 4 5 6 hydrophobe
6 3 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00001C8D00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2686

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18339085989686926865
12382932 28 18410013260249708144
12423570 1 8615847847873674981
12491281 212 17131844126722192545
12932764 1 18200600176654763404
13294875 104 15656036490076345949
13380535 21 18339942453742965158
13380535 76 18410285913390109358
14614273 12 18334286608715724423
14648413 74 17759527668394310049
14897335 6 18410565189332898054
15490181 7 18264775363269682159
15775835 57 18201721700148238769
15852999 172 17458618957101838659
16945 1 18408329877713980884
18186145 218 18130795529624586564
20510252 161 18197218263956134888
20653085 51 16845308098009982472
20715346 28 17968669215382081759
20871998 184 18198632213997119182
21040471 1 18336552616291715638
21501502 16 18412545396800229166
21524375 3 18343014502263397278
22802520 49 18129682832336422974
230 275 18334581205065301068
2334 1 17905612459758000524
23402539 116 18127680745836720175
23419403 2 17197962378464882459
23559900 14 18272102617376231932
2748010 2 18118129060745476925
305870 269 18263075514277442840
3071541 236 18187637063501993602
5084963 1 17985536763324259191
53812653 166 18343582979707866528
6333449 129 18341612676229540670
7364860 26 18127127481540894766
81228 2 18051701241309871722

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.91
2.16
0.94
2.49
0.51
-0.13
-2.25
-0.38
-0.2
-0.08
-0.39
-0.18
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.394

> <PUBCHEM_SHAPE_VOLUME>
153.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$